Information card for entry 7204728

Structure parameters

• Formula: C7 H6 Br2 S3
• Calculated formula: C7 H6 Br2 S3
• SMILES: c1(c2c(c(s1)Br)SCCCS2)Br
• Title of publication: Further evidence for spontaneous solid-state polymerisation reactions in 2,5-dibromothiophene derivativesElectronic supplementary information (ESI) available: X-ray data for DBMDTT, DBEDTT and DBPDTT. See http://www.rsc.org/suppdata/jm/b3/b307575n/
• Authors of publication: Spencer, Howard J.; Berridge, Rory; Crouch, David J.; Wright, Shaun P.; Giles, Mark; McCulloch, Iain; Coles, Simon J.; Hursthouse, Michael B.; Skabara, Peter J.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2003
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2075
• a: 8.7028 ± 0.0002 Å
• b: 9.1688 ± 0.0003 Å
• c: 15.066 ± 0.0005 Å
• α: 75.457 ± 0.001°
• β: 89.666 ± 0.002°
• γ: 64.081 ± 0.002°
• Cell volume: 1039.13 ± 0.06 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1334
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No